(5-fluoro-2-pyrimidin-2-ylphenyl)-(1,2,5-oxadiazepan-5-yl)methanone

C15H15FN4O2 — CID 155084275

IUPAC(5-fluoro-2-pyrimidin-2-ylphenyl)-(1,2,5-oxadiazepan-5-yl)methanone
SMILESO=C(c1cc(F)ccc1-c1ncccn1)N1CCNOCC1
InChIInChI=1S/C15H15FN4O2/c16-11-2-3-12(14-17-4-1-5-18-14)13(10-11)15(21)20-7-6-19-22-9-8-20/h1-5,10,19H,6-9H2
InChIKeyPTXDQEYZUTYJII-UHFFFAOYSA-N
MW302.31 g/mol
LogP1.26
Rot. Bonds2

About (5-fluoro-2-pyrimidin-2-ylphenyl)-(1,2,5-oxadiazepan-5-yl)methanone

(5-fluoro-2-pyrimidin-2-ylphenyl)-(1,2,5-oxadiazepan-5-yl)methanone (PubChem CID 155084275) has the molecular formula C15H15FN4O2 and a molecular weight of 302.31 g/mol. Its IUPAC name is (5-fluoro-2-pyrimidin-2-ylphenyl)-(1,2,5-oxadiazepan-5-yl)methanone.

Molecular Properties

Compound Name(5-fluoro-2-pyrimidin-2-ylphenyl)-(1,2,5-oxadiazepan-5-yl)methanone
PubChem CID155084275
Molecular FormulaC15H15FN4O2
Molecular Weight302.31 g/mol
Exact Mass302.12
IUPAC Name(5-fluoro-2-pyrimidin-2-ylphenyl)-(1,2,5-oxadiazepan-5-yl)methanone
SMILESO=C(c1cc(F)ccc1-c1ncccn1)N1CCNOCC1
InChIInChI=1S/C15H15FN4O2/c16-11-2-3-12(14-17-4-1-5-18-14)13(10-11)15(21)20-7-6-19-22-9-8-20/h1-5,10,19H,6-9H2
InChIKeyPTXDQEYZUTYJII-UHFFFAOYSA-N
XLogP1.26
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-fluoro-2-pyrimidin-2-ylphenyl)ethanone
CID 90250687
[5-methyl-2-(triazol-2-yl)phenyl]-(1,2,5-oxadiazepan-5-yl)methanone
CID 134279196
(5-fluoro-2-pyrimidin-2-ylphenyl)-[2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 52917816
[(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 118127466
(5-fluoro-2-pyrimidin-2-ylphenyl)-[3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]methanone
CID 134503225
[7-[(5-chloro-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 123928295
1,4-diazepan-1-yl-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 119414339
(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2-pyridin-2-ylphenyl)methanone
CID 71476571
[(7R)-7-[[(5-chloro-2-pyridinyl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 66848385
[(2R)-3,3-difluoro-2-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 166810468
(5-chloro-2-pyrimidin-2-ylphenyl)-[2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepan-5-yl]methanone
CID 134279383
[2-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 52917752

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-pyrimidin-2-ylphenyl)-(1,2,5-oxadiazepan-5-yl)methanone?
The IUPAC name of (5-fluoro-2-pyrimidin-2-ylphenyl)-(1,2,5-oxadiazepan-5-yl)methanone (CID 155084275) is (5-fluoro-2-pyrimidin-2-ylphenyl)-(1,2,5-oxadiazepan-5-yl)methanone.
What is the SMILES notation for (5-fluoro-2-pyrimidin-2-ylphenyl)-(1,2,5-oxadiazepan-5-yl)methanone?
The canonical SMILES for (5-fluoro-2-pyrimidin-2-ylphenyl)-(1,2,5-oxadiazepan-5-yl)methanone is O=C(c1cc(F)ccc1-c1ncccn1)N1CCNOCC1.
What is the InChIKey of (5-fluoro-2-pyrimidin-2-ylphenyl)-(1,2,5-oxadiazepan-5-yl)methanone?
The InChIKey is PTXDQEYZUTYJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4O2/c16-11-2-3-12(14-17-4-1-5-18-14)13(10-11)15(21)20-7-6-19-22-9-8-20/h1-5,10,19H,6-9H2.
What are the key properties of (5-fluoro-2-pyrimidin-2-ylphenyl)-(1,2,5-oxadiazepan-5-yl)methanone?
(5-fluoro-2-pyrimidin-2-ylphenyl)-(1,2,5-oxadiazepan-5-yl)methanone has a molecular weight of 302.31 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-pyrimidin-2-ylphenyl)-(1,2,5-oxadiazepan-5-yl)methanone is sourced from PubChem (CID 155084275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).